6-[(3-fluorophenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid

C25H28FN5O5S — CID 50773030

About 6-[(3-fluorophenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid

6-[(3-fluorophenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid (PubChem CID 50773030) has the molecular formula C25H28FN5O5S and a molecular weight of 529.59 g/mol. Its IUPAC name is 6-[(3-fluorophenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(3-fluorophenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid
• PubChem CID: 50773030
• Molecular Formula: C25H28FN5O5S
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.18
• IUPAC Name: 6-[(3-fluorophenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid
• SMILES: CC(C)NC(=O)CN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4cccc(F)c4)ccc3n2)CC1
• InChI: InChI=1S/C25H28FN5O5S/c1-16(2)27-24(32)15-30-8-10-31(11-9-30)23-14-21(25(33)34)20-13-18(6-7-22(20)28-23)29-37(35,36)19-5-3-4-17(26)12-19/h3-7,12-14,16,29H,8-11,15H2,1-2H3,(H,27,32)(H,33,34)
• InChIKey: HDPHACAKLVSYJP-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 131.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(3-fluorophenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid?

The IUPAC name of 6-[(3-fluorophenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid (CID 50773030) is 6-[(3-fluorophenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid.

What is the SMILES notation for 6-[(3-fluorophenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid?

The canonical SMILES for 6-[(3-fluorophenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid is CC(C)NC(=O)CN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4cccc(F)c4)ccc3n2)CC1.

What is the InChIKey of 6-[(3-fluorophenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid?

The InChIKey is HDPHACAKLVSYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O5S/c1-16(2)27-24(32)15-30-8-10-31(11-9-30)23-14-21(25(33)34)20-13-18(6-7-22(20)28-23)29-37(35,36)19-5-3-4-17(26)12-19/h3-7,12-14,16,29H,8-11,15H2,1-2H3,(H,27,32)(H,33,34).

What are the key properties of 6-[(3-fluorophenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid?

6-[(3-fluorophenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid has a molecular weight of 529.59 g/mol, XLogP of 2.52, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-fluorophenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid is sourced from PubChem (CID 50773030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).